GENERAL INFO
| Title: | /Single_points q-Co-ppySCF3-+ |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/27782 |
| Program: | Gaussian 09 EM64L-G09RevD.01 |
| Author: | Lopez Resano, Sara |
| Formula: | C22H23CoF3NS |
| Calculation type: | Single point Structure |
| Method(s): | UM06 - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 4 |
Polarizable Continuum Model (PCM)
| Model: | PCM (using non-symmetric T matrix) |
| Atomic radii | SMD-Coulomb. |
| Solvent | Dichloromethane |
| Eps= 8.930000 | |
| Eps(inf)= 2.028346 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1749.22961945 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1749.2296195 | Eh |
Spin
S^2
S**2 before annihilation = 3.7746Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.7909 | 8.1700 | -3.7150 | 9.7428 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -150.0169 | -134.6192 | -152.1561 | 13.3714 | 16.1720 | -15.4003 |
Report data
This HTML file
